GENERAL INFO

Title: 000106990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -777.085315467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1321 1.3909 -1.0532 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6042 -119.6772 -112.9296 -3.5586 0.9168 4.1395

JOB |

Energies

Energy Value Units
SCF Done: -777.085261873 Eh
Zero-point correction 0.426181 Eh
Thermal correction to Energy 0.449024 Eh
Thermal correction to Enthalpy 0.449968 Eh
Thermal correction to Gibbs Free Energy 0.368922 Eh
Sum of electronic and zero-point Energies -776.659081 Eh
Sum of electronic and thermal Energies -776.636238 Eh
Sum of electronic and thermal Enthalpies -776.635294 Eh
Sum of electronic and thermal Free Energies -776.716340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 0.9934 1.4304 2.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7536 -116.5921 -116.0848 2.9961 1.8416 -5.3703

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